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Circumbiphenyl (C38H16)
Electronic States :

Energy
(eV)

-1458.21935

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00643
b
0.00298
c
0.00204

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

40.90590

0.00000

AU

Infos

# 2

44.23520

0.30690

B3U

Infos

# 3

94.39880

0.00000

B2G

Infos

# 4

107.48440

5.07600

B3U

Infos

# 5

112.76780

0.00000

B1G

Infos

# 6

145.75480

0.00000

AU

Infos

# 7

158.53170

0.00000

B2G

Infos

# 8

210.53510

1.31750

B2U

Infos

# 9

222.35280

1.75310

B3U

Infos

# 10

247.91650

0.00000

B1G

Infos

# 11

260.61670

0.00000

B2G

Infos

# 12

274.88980

0.00000

AG

Infos

# 13

284.46860

2.56880

B3U

Infos

# 14

293.86900

0.00000

B3G

Infos

# 15

298.41590

0.00000

B1G

Infos

# 16

305.05130

0.00000

AU

Infos

# 17

368.38340

0.00000

AU

Infos

# 18

373.38980

0.00000

AG

Infos

# 19

375.02260

1.81400

B3U

Infos

# 20

386.16120

0.00000

B2G

Infos

# 21

398.26390

2.14790

B1U

Infos

# 22

411.53430

0.41460

B2U

Infos

# 23

431.23170

0.00000

B3G

Infos

# 24

445.41510

3.24740

B1U

Infos

# 25

448.67910

0.00000

AG

Infos

# 26

451.56500

0.00000

B2G

Infos

# 27

477.37240

1.65660

B2U

Infos

# 28

482.42950

0.00000

B1G

Infos

# 29

496.46930

0.00000

B3G

Infos

# 30

516.68240

0.00000

AU

Infos

# 31

519.70630

14.31380

B3U

Infos

# 32

532.32000

0.32640

B1U

Infos

# 33

537.61470

0.00000

AG

Infos

# 34

552.20430

0.00000

B1G

Infos

# 35

556.94590

0.00000

B3G

Infos

# 36

589.10160

0.00000

AU

Infos

# 37

595.22860

10.93090

B3U

Infos

# 38

602.51720

0.00000

B2G

Infos

# 39

612.57430

0.16130

B2U

Infos

# 40

615.29880

0.00360

B1U

Infos

# 41

649.87800

0.00000

B2G

Infos

# 42

652.61360

0.00000

B1G

Infos

# 43

660.03190

16.30010

B3U

Infos

# 44

661.67640

8.35660

B1U

Infos

# 45

668.04930

0.25600

B2U

Infos

# 46

670.12950

0.00000

B3G

Infos

# 47

678.53390

0.00000

AG

Infos

# 48

714.61430

6.19270

B1U

Infos

# 49

717.09180

0.00000

AU

Infos

# 50

736.39990

0.00000

B2G

Infos

# 51

739.28030

0.00000

AG

Infos

# 52

767.61430

0.00000

B3G

Infos

# 53

776.28700

1.00920

B3U

Infos

# 54

787.80610

0.00000

AU

Infos

# 55

788.46550

0.00000

B1G

Infos

# 56

795.00550

0.44560

B2U

Infos

# 57

814.49430

0.00000

AG

Infos

# 58

830.37140

0.00000

B1G

Infos

# 59

832.49820

19.29560

B1U

Infos

# 60

835.04510

18.80200

B3U

Infos

# 61

840.15870

0.00000

B2G

Infos

# 62

855.98710

6.82360

B2U

Infos

# 63

856.98330

0.00000

AU

Infos

# 64

863.46550

0.00000

B1G

Infos

# 65

866.98220

0.00000

B2G

Infos

# 66

879.76170

244.22350

B3U

Infos

# 67

888.14230

0.00000

B2G

Infos

# 68

892.35220

0.00000

B3G

Infos

# 69

910.32520

0.00720

B3U

Infos

# 70

957.03710

0.00000

B3G

Infos

# 71

959.86890

0.00000

AU

Infos

# 72

968.30790

0.00000

B1G

Infos

# 73

972.81330

0.00000

B2G

Infos

# 74

978.28070

1.79930

B3U

Infos

# 75

978.39390

0.00000

AU

Infos

# 76

980.12410

0.60050

B1U

Infos

# 77

986.64750

0.00000

B1G

Infos

# 78

989.34340

0.00000

B2G

Infos

# 79

990.77450

0.67520

B3U

Infos

# 80

994.37260

0.22780

B2U

Infos

# 81

1015.94920

0.00000

AG

Infos

# 82

1057.95040

0.00000

AU

Infos

# 83

1076.25190

0.00000

B3G

Infos

# 84

1092.41470

0.00000

AG

Infos

# 85

1107.97560

5.13830

B1U

Infos

# 86

1154.00980

8.83480

B2U

Infos

# 87

1167.37770

0.00000

AG

Infos

# 88

1172.77730

8.64080

B1U

Infos

# 89

1174.20210

0.00000

B3G

Infos

# 90

1174.37260

0.05820

B2U

Infos

# 91

1177.24280

0.00000

B3G

Infos

# 92

1195.37430

0.92480

B1U

Infos

# 93

1223.73500

0.00000

AG

Infos

# 94

1225.80240

3.29470

B2U

Infos

# 95

1225.91380

3.61530

B1U

Infos

# 96

1248.56480

0.00000

B3G

Infos

# 97

1251.32980

0.00000

B3G

Infos

# 98

1252.76930

0.00000

AG

Infos

# 99

1254.61190

1.37150

B2U

Infos

# 100

1256.26100

4.83060

B1U

Infos

# 101

1279.85200

0.00000

AG

Infos

# 102

1286.13560

28.19350

B2U

Infos

# 103

1311.69780

16.29720

B2U

Infos

# 104

1321.80310

31.78570

B1U

Infos

# 105

1348.63030

0.00000

AG

Infos

# 106

1360.40320

0.00000

B3G

Infos

# 107

1361.15720

0.00000

B2G

Infos

# 108

1384.85590

0.00000

B3G

Infos

# 109

1385.70250

0.00000

AG

Infos

# 110

1394.56740

1.43820

B2U

Infos

# 111

1409.75730

6.54710

B1U

Infos

# 112

1411.11860

0.00000

AG

Infos

# 113

1432.67930

1.08920

B2U

Infos

# 114

1436.00800

0.00000

B3G

Infos

# 115

1438.91330

0.07570

B1U

Infos

# 116

1446.37040

0.00000

B3G

Infos

# 117

1448.42940

0.00000

AG

Infos

# 118

1448.90450

1.58270

B1U

Infos

# 119

1451.92580

0.00000

AG

Infos

# 120

1453.20180

0.08040

B2U

Infos

# 121

1475.52380

2.49720

B2U

Infos

# 122

1486.17020

2.70350

B1U

Infos

# 123

1489.70320

0.00000

AG

Infos

# 124

1492.64360

0.00000

B3G

Infos

# 125

1514.67280

6.98280

B2U

Infos

# 126

1518.62390

0.00000

B3G

Infos

# 127

1531.49660

6.77630

B1U

Infos

# 128

1560.10760

0.38940

B2U

Infos

# 129

1563.97560

0.00000

B3G

Infos

# 130

1564.43720

0.00000

AG

Infos

# 131

1593.13000

0.63140

B2U

Infos

# 132

1601.96440

0.00000

AG

Infos

# 133

1612.89090

0.09090

B1U

Infos

# 134

1644.39790

0.00000

B3G

Infos

# 135

1647.58390

0.00000

AG

Infos

# 136

1654.80070

8.13990

B1U

Infos

# 137

1662.90610

0.00000

AG

Infos

# 138

1663.52680

0.00000

B3G

Infos

# 139

1665.65810

1.26170

B1U

Infos

# 140

1666.70990

9.87760

B2U

Infos

# 141

3181.72390

0.00000

B3G

Infos

# 142

3181.80980

1.36440

B2U

Infos

# 143

3183.46860

1.42900

B1U

Infos

# 144

3183.56360

0.00000

AG

Infos

# 145

3188.73110

2.69530

B1U

Infos

# 146

3188.78650

0.00000

B3G

Infos

# 147

3190.39350

25.28810

B2U

Infos

# 148

3190.47420

0.00000

AG

Infos

# 149

3200.22040

0.00000

B3G

Infos

# 150

3200.33890

30.71420

B2U

Infos

# 151

3202.35940

100.70350

B1U

Infos

# 152

3202.59670

0.00000

AG

Infos

# 153

3220.38740

1.29010

B1U

Infos

# 154

3220.43360

0.00000

B3G

Infos

# 155

3239.99940

45.49060

B2U

Infos

# 156

3240.17620

0.00000

AG

Infos